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ChemSpider 2D Image | 1-Allyl-3-hydroxy-2-methyl-4(1H)-pyridinone | C9H11NO2

1-Allyl-3-hydroxy-2-methyl-4(1H)-pyridinone

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID2281011

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

126055-15-0 [RN]
1-Allyl-3-hydroxy-2-methyl-4(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Allyl-3-hydroxy-2-methyl-4(1H)-pyridinone [ACD/IUPAC Name]
1-Allyl-3-hydroxy-2-méthyl-4(1H)-pyridinone [French] [ACD/IUPAC Name]
3-Hydroxy-2-methyl-1-(2-propen-1-yl)-4(1H)-pyridinone
3-hydroxy-2-methyl-1-(prop-2-en-1-yl)pyridin-4(1H)-one
4(1H)-Pyridinone, 3-hydroxy-2-methyl-1-(2-propen-1-yl)- [ACD/Index Name]
1-Allyl-2-methyl-3-hydroxypyrid-4-one
1-Allyl-3-hydroxy-2-methyl-1H-pyridin-4-one
3-Hydroxy-2-methyl-1-(2-propenyl)-4(1H)-pyridinone
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS219938 [DBID]
AIDS-219938 [DBID]
HK-16 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 266.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.6±6.0 kJ/mol
Flash Point: 115.2±27.3 °C
Index of Refraction: 1.557
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.67
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.51
Polar Surface Area: 41 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 142.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    Subcooled liquid VP: 6.88E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.431e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1221.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -5.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6292
   Biowin2 (Non-Linear Model)     :   0.2900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4955
   Biowin6 (MITI Non-Linear Model):   0.3421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9191
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00917 Pa (6.88E-005 mm Hg)
  Log Koa (Koawin est  ): 6.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  7.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.1302 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.512500 E-17 cm3/molecule-sec
      Half-Life =     0.456 Days (at 7E11 mol/cm3)
      Half-Life =     10.947 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.974E+004  hours   (1239 days)
    Half-Life from Model Lake : 3.246E+005  hours   (1.352E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.1             1.66         1000       
   Water     50.1            900          1000       
   Soil      49.7            1.8e+003     1000       
   Sediment  0.0992          8.1e+003     0          
     Persistence Time: 663 hr




                    

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